[
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    "molid": "mol36019",
    "smiles": "Cc1ncc(COP(=O)(O)O)c(C(O)C#N)c1O",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1ncc(COP(=O)([O-])O)c([C@H](O)C#N)c1O",
        "std_free_energy": -11.577171325683594,
        "relative_population": 0.8339223065159234
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Cc1[nH+]cc(COP(=O)([O-])O)c([C@H](O)C#N)c1[O-]",
        "std_free_energy": -9.236655235290527,
        "relative_population": 0.08028831952981115
      },
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        "id": "-1_8",
        "charge": -1,
        "smiles": "Cc1[nH+]cc(COP(=O)([O-])[O-])c([C@H](O)C#N)c1O",
        "std_free_energy": -9.295104026794434,
        "relative_population": 0.08512092916495059
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1ncc(COP(=O)([O-])[O-])c([C@H](O)C#N)c1O",
        "std_free_energy": -11.545721054077148,
        "relative_population": 0.9900635046051457
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.92999982833862,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]